N-[2-(1,3-dimethylpyrazol-4-yl)ethyl]thiolan-3-amine

C11H19N3S — CID 115895157

IUPACN-[2-(1,3-dimethylpyrazol-4-yl)ethyl]thiolan-3-amine
SMILESCc1nn(C)cc1CCNC1CCSC1
InChIInChI=1S/C11H19N3S/c1-9-10(7-14(2)13-9)3-5-12-11-4-6-15-8-11/h7,11-12H,3-6,8H2,1-2H3
InChIKeyMXFVQCNWAFERSF-UHFFFAOYSA-N
MW225.36 g/mol
LogP1.37
Rot. Bonds4

About N-[2-(1,3-dimethylpyrazol-4-yl)ethyl]thiolan-3-amine

N-[2-(1,3-dimethylpyrazol-4-yl)ethyl]thiolan-3-amine (PubChem CID 115895157) has the molecular formula C11H19N3S and a molecular weight of 225.36 g/mol. Its IUPAC name is N-[2-(1,3-dimethylpyrazol-4-yl)ethyl]thiolan-3-amine.

Molecular Properties

Compound NameN-[2-(1,3-dimethylpyrazol-4-yl)ethyl]thiolan-3-amine
PubChem CID115895157
Molecular FormulaC11H19N3S
Molecular Weight225.36 g/mol
Exact Mass225.13
IUPAC NameN-[2-(1,3-dimethylpyrazol-4-yl)ethyl]thiolan-3-amine
SMILESCc1nn(C)cc1CCNC1CCSC1
InChIInChI=1S/C11H19N3S/c1-9-10(7-14(2)13-9)3-5-12-11-4-6-15-8-11/h7,11-12H,3-6,8H2,1-2H3
InChIKeyMXFVQCNWAFERSF-UHFFFAOYSA-N
XLogP1.37
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-dimethylpyrazol-4-yl)ethyl]thiolan-3-amine?
The IUPAC name of N-[2-(1,3-dimethylpyrazol-4-yl)ethyl]thiolan-3-amine (CID 115895157) is N-[2-(1,3-dimethylpyrazol-4-yl)ethyl]thiolan-3-amine.
What is the SMILES notation for N-[2-(1,3-dimethylpyrazol-4-yl)ethyl]thiolan-3-amine?
The canonical SMILES for N-[2-(1,3-dimethylpyrazol-4-yl)ethyl]thiolan-3-amine is Cc1nn(C)cc1CCNC1CCSC1.
What is the InChIKey of N-[2-(1,3-dimethylpyrazol-4-yl)ethyl]thiolan-3-amine?
The InChIKey is MXFVQCNWAFERSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3S/c1-9-10(7-14(2)13-9)3-5-12-11-4-6-15-8-11/h7,11-12H,3-6,8H2,1-2H3.
What are the key properties of N-[2-(1,3-dimethylpyrazol-4-yl)ethyl]thiolan-3-amine?
N-[2-(1,3-dimethylpyrazol-4-yl)ethyl]thiolan-3-amine has a molecular weight of 225.36 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-dimethylpyrazol-4-yl)ethyl]thiolan-3-amine is sourced from PubChem (CID 115895157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).